activity-cliffs

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QSAR-activity-cliff-experiments
MarkusFerdinandDablander / QSAR-activity-cliff-experiments
Exploring QSAR Models for Activity-Cliff Prediction
deep-learning extended-connectivity-fingerprints graph-neural-networks machine-learning molecular-property-prediction molecular-representation qsar-models activity-cliff-prediction activity-cliffs binding-affinity-prediction physicochemical-descriptors graph-isomorphism-networks circular-fingerprints morgan-fingerprints k-nearest-neighbours multilayer-perceptrons random-forests supervised-machine-learning
Language:Jupyter Notebook 15

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MarkusFerdinandDablander / QSAR-activity-cliff-experiments